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Response of crown ether functionalized polythiophenes to alkaline ions
dc.contributor.author | Zanuy Gomara, David |
dc.contributor.author | Preat, Julien |
dc.contributor.author | Perpete, Eric A. |
dc.contributor.author | Alemán Llansó, Carlos |
dc.contributor.other | Universitat Politècnica de Catalunya. Departament d'Enginyeria Química |
dc.date.accessioned | 2012-09-20T08:34:28Z |
dc.date.available | 2012-09-20T08:34:28Z |
dc.date.created | 2012-04-19 |
dc.date.issued | 2012-04-19 |
dc.identifier.citation | Zanuy, D. [et al.]. Response of crown ether functionalized polythiophenes to alkaline ions. "Journal of physical chemistry B", 19 Abril 2012, vol. 116, núm. 15, p. 4575-4583. |
dc.identifier.issn | 1520-6106 |
dc.identifier.uri | http://hdl.handle.net/2117/16530 |
dc.description.abstract | The sensing response of 15-crown-5-ether functionalized polythiophene to Li+, Na+, and K+ has been investigated at the atomistic level using molecular dynamics simulations. The stability associated with all the identified binding sites has been corroborated by quantum mechanical calculations. Although the cavity of the macrocycle is not the most visited binding site, such receptor is responsible of the selective sensing response of this polythiophene derivative. PF6– counterions reduce the mobility of the alkaline cations, which do not occupy the crown ether cavity of consecutive repeating units due to electrostatic repulsions. Furthermore, the relative entropy for the “free state → bound state” has been estimated using a procedure based on the covariance matrix atom-positional fluctuations. Evaluation of the entropic contributions allow us to complete the thermodynamics scenario of binding process, which was recently initiated by calculating the enthalpies at quantum mechanical level [ Chem. Eur. J. 2009, 15, 4676]. Results indicate an entropycally driven binding preference. |
dc.format.extent | 9 p. |
dc.language.iso | eng |
dc.rights | Attribution-NonCommercial-NoDerivs 3.0 Spain |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/3.0/es/ |
dc.subject | Àrees temàtiques de la UPC::Enginyeria química |
dc.subject.lcsh | Molecular dynamics |
dc.subject.lcsh | Polymers |
dc.subject.other | Alkaline cations |
dc.subject.other | Alkaline ions |
dc.subject.other | Atomistic levels |
dc.subject.other | Binding process |
dc.subject.other | Bound state |
dc.subject.other | Counterions |
dc.subject.other | Electrostatic repulsion |
dc.subject.other | Entropic contributions |
dc.subject.other | Free state |
dc.subject.other | Functionalized |
dc.subject.other | Macrocycles |
dc.subject.other | Molecular dynamics simulations |
dc.subject.other | Poly-thiophene |
dc.subject.other | Polythiophene derivatives |
dc.subject.other | Quantum mechanical levels |
dc.subject.other | Quantum-mechanical calculation |
dc.subject.other | Relative entropy |
dc.subject.other | Repeating unit |
dc.subject.other | Selective sensing |
dc.subject.other | Sensing response |
dc.title | Response of crown ether functionalized polythiophenes to alkaline ions |
dc.type | Article |
dc.subject.lemac | Dinàmica molecular -- Simulació per ordinador |
dc.subject.lemac | Polímers |
dc.contributor.group | Universitat Politècnica de Catalunya. IMEM - Innovació, Modelització i Enginyeria en (BIO) Materials |
dc.identifier.doi | 10.1021/jp209959a |
dc.description.peerreviewed | Peer Reviewed |
dc.relation.publisherversion | http://pubs.acs.org/doi/abs/10.1021/jp209959a |
dc.rights.access | Open Access |
local.identifier.drac | 10439277 |
dc.description.version | Postprint (published version) |
local.citation.author | Zanuy, D.; Preat, J.; Perpete, E.; Alemán, C. |
local.citation.publicationName | Journal of physical chemistry B |
local.citation.volume | 116 |
local.citation.number | 15 |
local.citation.startingPage | 4575 |
local.citation.endingPage | 4583 |
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